Information card for entry 1553775

Structure parameters

• Formula: C21 H17 Cl F3 N3
• Calculated formula: C21 H17 Cl F3 N3
• SMILES: c1(ccc2c(c3c([C@](C(F)(F)F)(c4c[nH]c5c(cccc45)C)NCC3)[nH]2)c1)Cl
• Title of publication: Asymmetric synthesis of CF3- and indole-containing tetrahydro-β-carbolines via chiral spirocyclic phosphoric acid-catalyzed aza-Friedel‒Crafts reaction
• Authors of publication: Xie, En; Rahman, Abdul; Lin, Xufeng
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 1407
• a: 8.6045 ± 0.0006 Å
• b: 11.4959 ± 0.0007 Å
• c: 10.3691 ± 0.0006 Å
• α: 90°
• β: 114.544 ± 0.002°
• γ: 90°
• Cell volume: 933 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No